PC-Compounds ::= { { id { id cid 9566279 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { cl, cl, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28 }, aid2 { 17, 21, 9, 16, 10, 20, 24, 27, 20, 12, 12, 13, 25, 25, 37, 38, 27, 14, 15, 16, 20, 17, 18, 19, 21, 22, 29, 30, 31, 32, 23, 23, 33, 34, 25, 26, 28, 35, 28, 36 }, order { single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single } }, stereo { planar { left 10, ltop -1, lbottom 4, right 25, rtop 24, rbottom 11, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 3232, 10, -3 }, { 62353, 10, -4 }, { 91895, 10, -4 }, { 57, 10, -1 }, { 117719, 10, -4 }, { 103706, 10, -4 }, { 2923, 10, -3 }, { 71863, 10, -4 }, { 77216, 10, -4 }, { 107773, 10, -4 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 48198, 10, -4 }, { 54921, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 88805, 10, -4 }, { 79295, 10, -4 }, { 96895, 10, -4 }, { 101895, 10, -4 }, { 104986, 10, -4 }, { 5135, 10, -3 }, { 53214, 10, -4 }, { 51843, 10, -4 }, { 43182, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 96895, 10, -4 }, { 110882, 10, -4 }, { 81823, 10, -4 }, { 71319, 10, -4 } }, y { { -8505, 10, -4 }, { -28505, 10, -4 }, { 16883, 10, -4 }, { 10974, 10, -4 }, { 1974, 10, -4 }, { -5499, 10, -4 }, { -5071, 10, -4 }, { -15251, 10, -4 }, { 7373, 10, -4 }, { 7884, 10, -4 }, { 24356, 10, -4 }, { -6116, 10, -4 }, { 1495, 10, -4 }, { 7373, 10, -4 }, { -8505, 10, -4 }, { 16883, 10, -4 }, { -13505, 10, -4 }, { -13505, 10, -4 }, { 24974, 10, -4 }, { 4283, 10, -4 }, { -23505, 10, -4 }, { -23505, 10, -4 }, { -28505, 10, -4 }, { 11485, 10, -4 }, { 14575, 10, -4 }, { 17363, 10, -4 }, { 1974, 10, -4 }, { 11485, 10, -4 }, { -10405, 10, -4 }, { 21329, 10, -4 }, { 29989, 10, -4 }, { 28618, 10, -4 }, { -26605, 10, -4 }, { -34705, 10, -4 }, { 23563, 10, -4 }, { 13401, 10, -4 }, { 28505, 10, -4 }, { 26272, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 9, 13, 14, 15, 15, 17, 18, 21, 22, 24, 26, 27 }, aid2 { 9, 16, 24, 27, 13, 14, 16, 17, 18, 21, 22, 23, 23, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 633, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07BB8000600000000000000000000000001624000003000 0000000000000001F000001E02140000000C0E819E20338C90504440A903A7F27B048208002C27 00289A61A66EDA0E27BE8DB79B8B39E0E7E01908E9C7BCD9E08E00000020000100040000004000 020008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(Z)-[amino-(5-nitro-2-furyl)methylene]amino] 3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2,3-dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid [(Z)-[amino-(5-nitro-2-furanyl)methylidene]amino] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(Z)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(Z)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(Z)-[azanyl-(5-nitrofuran-2-yl)methylidene]amino] 3-[2,3-bis(chloranyl)phenyl]-5-methyl-1,2-oxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylic acid [(Z)-[amino-(5-nitro-2-furyl)methylene]amino] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H10Cl2N4O6/c1-7-12(14(20-27-7)8-3-2-4-9(17)13( 8)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QUAAEHBETMVSJY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.9977394" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10Cl2N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)ON=C(C3=CC=C(O3)[N+] (=O)[O-])N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)O/N=C(/C3=CC=C(O3)[N +](=O)[O-])\N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 15, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.9977394" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }